Types and set_get for real time propagation depending on runtype and diagonalization method different matrices are allocated exp_H_old, exp_H_new, mos_new, mos_old contain always real and imaginary parts of the matrices odd index = real part (alpha, beta spin) even index= imaginary part (alpha, beta spin) More...

Classes
struct	rt_prop_type
struct	rtp_history_type
Functions
subroutine, public	rt_prop_create (rtp, mos, mpools, dft_control, error)
subroutine, public	get_rtp (rtp, exp_H_old, exp_H_new, mos_new, mos_old, mos_next, S_inv, S_half, S_minus_half, B_mat, C_mat, S_der, dt, nsteps, SinvH, SinvB, admm_mos, error)
subroutine, public	rt_prop_release (rtp, error)
subroutine, public	rtp_history_create (rtp, extrap_H, aspc_order, error)
subroutine	rtp_history_release (rtp, error)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'rt_propagation_types'

Detailed Description

Types and set_get for real time propagation depending on runtype and diagonalization method different matrices are allocated exp_H_old, exp_H_new, mos_new, mos_old contain always real and imaginary parts of the matrices odd index = real part (alpha, beta spin) even index= imaginary part (alpha, beta spin)

Author:: Florian Schiffmann 02.09

Function Documentation

subroutine,public rt_propagation_types::get_rtp	(	TYPE(rt_prop_type),pointer	rtp,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	exp_H_old,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	exp_H_new,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	mos_new,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	mos_old,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	mos_next,
		TYPE(cp_fm_type),optional,pointer	S_inv,
		TYPE(cp_fm_type),optional,pointer	S_half,
		TYPE(cp_fm_type),optional,pointer	S_minus_half,
		TYPE(cp_fm_type),optional,pointer	B_mat,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	C_mat,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	S_der,
		REAL(dp),optional	dt,
		INTEGER,optional	nsteps,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	SinvH,
		TYPE(cp_fm_type),optional,pointer	SinvB,
		TYPE(cp_fm_p_type),dimension(:),optional,pointer	admm_mos,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 250 of file rt_propagation_types.f90.

References error.

Referenced by rt_propagation::apply_delta_pulse(), rt_propagation::apply_delta_pulse_periodic(), rt_propagation_methods::aspc_extrapolate(), rt_propagation_utils::calc_c_mat_force(), rt_propagation_utils::calc_S_derivs(), rt_propagation_methods::calc_SinvH(), rt_propagation_methods::calc_update_rho(), rt_matrix_exp::exp_diag(), rt_propagation::init_ehrenfest_md(), rt_propagation::init_propagation_run(), rt_propagator_init::init_propagators(), rt_make_propagators::make_cn_propagator(), rt_make_propagators::make_em_propagator(), rt_make_propagators::make_etrs_exp(), rt_make_propagators::propagate_arnoldi(), rt_propagation_methods::propagate_cn_or_em(), rt_propagation_methods::propagate_etrs(), rt_propagation_methods::propagation_step(), qs_energy::qs_energies_rtp(), rt_propagation_output::rt_prop_output(), rtp_admm_methods::rtp_admm_density_matrix(), rtp_admm_methods::rtp_admm_merge_ks_matrix(), rt_propagation::run_propagation(), and rt_propagation_methods::s_matrices_create().

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subroutine,public rt_propagation_types::rt_prop_create	(	TYPE(rt_prop_type),pointer	rtp,
		TYPE(mo_set_p_type),dimension(:),pointer	mos,
		TYPE(qs_matrix_pools_type),pointer	mpools,
		TYPE(dft_control_type),pointer	dft_control,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 100 of file rt_propagation_types.f90.

References cp_fm_types::cp_fm_create(), cp_fm_struct::cp_fm_struct_create(), CPPostcondition, input_constants::do_diag, qs_mo_types::get_mo_set(), bibliography::Kunert2003, and qs_matrix_pools::mpools_get().

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subroutine,public rt_propagation_types::rt_prop_release	(	TYPE(rt_prop_type)	rtp,
		TYPE(cp_error_type),intent(inout)	error
	)

Definition at line 301 of file rt_propagation_types.f90.

References cp_fm_vect::cp_fm_vect_dealloc(), and rtp_history_release().

Referenced by qs_environment_types::qs_env_release().

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subroutine,public rt_propagation_types::rtp_history_create	(	TYPE(rt_prop_type)	rtp,
		LOGICAL	extrap_H,
		INTEGER	aspc_order,
		TYPE(cp_error_type),intent(inout)	error
	)